GENERAL INFO

Title: 000122434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 3 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2263.62109213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3291 -2.5858 -0.9896 19.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3942 -205.8255 -227.9967 -2.7653 16.5108 0.9336

JOB |

Energies

Energy Value Units
SCF Done: -2263.62110835 Eh
Zero-point correction 0.433904 Eh
Thermal correction to Energy 0.466545 Eh
Thermal correction to Enthalpy 0.467489 Eh
Thermal correction to Gibbs Free Energy 0.366155 Eh
Sum of electronic and zero-point Energies -2263.187204 Eh
Sum of electronic and thermal Energies -2263.154563 Eh
Sum of electronic and thermal Enthalpies -2263.153619 Eh
Sum of electronic and thermal Free Energies -2263.254953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2477 3.1446 0.9625 19.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5716 -205.5163 -228.2632 2.1226 -16.9705 -0.6664

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